National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for HOClO (Chlorous acid)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3614 3444 169.8 1.049   1.068 1.068 0.000 1.000   133.50 57.51 75.99 2.321
2 A A   1264 1135 128.3 1.113   1.097 1.132 -0.035 0.969   63.09 86.75 -23.66 0.727
3 A A   778 1102 -323.7 0.706   17.881 10.844 7.037 1.649   92.19 85.83 6.36 1.074
4 A A   747 545 202.3 1.371   15.800 16.933 -1.133 0.933   35.61 148.61 -113.01 0.240
5 A A   384 397 -13.6 0.966   2.753 1.270 1.483 2.168   132.14 153.01 -20.87 0.864
6 A A   267 285 -17.8 0.937   1.668 5.970 -4.302 0.279   62.56 2.12 60.45 29.571
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.